The simulation of the interaction of carbonic anhydrase with 2-substituted 1,3,4-thiadiazole-5-sulfonamide derivatives has been carried out using molecular mechanics methods.The variation in inhibitory potency is very well accounted for by the calculated binding energies. In addition, certain theoretical molecular descriptors have proven to be suitable for modelling the interaction energy with specific residues in an extended environment of the active site metal Zn2+.
Molecular mechanics and quantum chemical qsar analysis in carbonic anhydrase-heterocyclic sulfonamide interactions / Menziani, M.; De Benedetti, P.. - In: STRUCTURAL CHEMISTRY. - ISSN 1040-0400. - 3:3(1992), pp. 215-219. [10.1007/BF00678419]